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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Auxiliary Atomic Relay Center Facilitates Enhanced Magnetic Couplings in Blatter's Radical
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Auxiliary Atomic Relay Center Facilitates Enhanced Magnetic Couplings in Blatter's Radical

机译：辅助原子继电器中心有助于增强博马尔的激进件

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摘要

The recent accomplishments in obtaining strong ferromagnetic n exchange interactions in organic diradicals have made the field quite fascinating and even more promising toward its technological applications. In this context, herein, we report a unique combination of remarkably strong ferromagnetic exchange interactions coupled with molecular rigidity, utilizing superstable Blatter's radical as a spin source. The planar analogues of the parent Blatter's radical obtained by annulation with a chalcogen coupled to nitronyl nitroxide (NN) are investigated using density functional theory along with the wave function-based multiconfigurational self-consistent field methods, for example, complete active space self-consistent field (CASSCF)-N-electron valence state perturbation theory (NEVPT2). The calculations reveal phenomenal modulation in exchange couplings upon annulation such that remarkably strong ferromagnetic interactions are realized especially for a certain class of the Blatter-NN diradicals. The modulation of spin-spin interactions is rationalized by variation in spin density distribution and molecular torsional angles. We demonstrate that annulation in OMMs opens an additional coupling pathway via auxiliary X-atom acting as the atomic relay center which strongly manipulates the magnitude of exchange couplings.
机译：近年来，在有机二自由基中获得强铁磁氮交换相互作用的研究成果，使这一领域非常吸引人，在技术应用方面更具前景。在此背景下，我们报告了一个独特的组合，利用超稳定布拉特自由基作为自旋源，将极强的铁磁交换相互作用与分子刚性结合起来。利用密度泛函理论和基于波函数的多组态自洽场方法，例如完全有源空间自洽场（CASSCF）-N-电子价态微扰理论（NEVPT2），研究了通过硫根与硝基氮氧化物（NN）耦合环化得到的母布拉特自由基的平面类似物。计算揭示了环化时交换耦合中的现象调制，从而实现了非常强的铁磁相互作用，特别是对于某类Blatter NN双自由基。自旋-自旋相互作用的调制通过自旋密度分布和分子扭转角的变化而合理化。我们证明，OMMs中的环化通过辅助X原子作为原子中继中心打开了一条额外的耦合路径，该中心强烈地控制交换耦合的大小。

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